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As noted by @zulissimeta, when passing the output["atoms"] object from one @job to another, a calculator can get attached to the original reference due to the mutability of Atoms. This is not desirable because we don't want to store calculator objects in the output schema, and also that was not the calculator used to make that original Atoms object.
Details about the quacc environment
What is the issue?
As noted by @zulissimeta, when passing the
output["atoms"]
object from one@job
to another, a calculator can get attached to the original reference due to the mutability ofAtoms
. This is not desirable because we don't want to store calculator objects in the output schema, and also that was not the calculator used to make that originalAtoms
object.How can we easily reproduce the issue?
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